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	hartrees
Energy at 0K	-321.988602
Energy at 298.15K	-321.997988
HF Energy	-321.988602
Nuclear repulsion energy	249.108687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3956	3594	58.38
2	A	3833	3482	50.01
3	A	3264	2966	41.99
4	A	3247	2950	36.63
5	A	3218	2924	20.17
6	A	3182	2891	20.36
7	A	3165	2876	46.39
8	A	1976	1796	789.06
9	A	1784	1621	151.55
10	A	1657	1506	2.61
11	A	1620	1472	0.77
12	A	1601	1455	5.40
13	A	1572	1428	18.95
14	A	1532	1392	26.90
15	A	1472	1337	492.48
16	A	1427	1296	1.65
17	A	1289	1171	6.24
18	A	1269	1153	81.47
19	A	1217	1106	123.77
20	A	1191	1082	14.13
21	A	1061	964	5.72
22	A	938	852	11.67
23	A	900	818	0.56
24	A	863	784	52.22
25	A	635	577	17.65
26	A	604	548	7.00
27	A	555	504	69.97
28	A	407	370	2.62
29	A	355	322	186.59
30	A	276	251	0.66
31	A	230	209	2.97
32	A	99	90	0.11
33	A	90	82	2.90

Atom	x (Å)	y (Å)	z (Å)
C1	-2.576	-0.101	-0.115
H2	-2.693	-1.174	-0.025
H3	-3.350	0.390	0.464
H4	-2.684	0.179	-1.157
C5	-1.208	0.316	0.397
H6	-1.105	1.389	0.298
H7	-1.102	0.034	1.441
O8	-0.214	-0.366	-0.370
N9	1.576	1.111	-0.192
H10	1.130	1.791	0.396
H11	2.551	1.084	0.038
C12	1.071	-0.169	-0.063
O13	1.776	-1.102	0.193

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0828	1.0849	1.0840	1.5196	2.1344	2.1479	2.3902	4.3260	4.1925	5.2649	3.6484	4.4767
H2	1.0828		1.7663	1.7638	2.1459	3.0322	2.4781	2.6296	4.8447	4.8562	5.7100	3.8962	4.4750
H3	1.0849	1.7663		1.7656	2.1448	2.4627	2.4768	3.3321	5.0215	4.6944	5.9575	4.4879	5.3464
H4	1.0840	1.7638	1.7656		2.1475	2.4644	3.0450	2.6481	4.4658	4.4218	5.4453	3.9263	4.8326
C5	1.5196	2.1459	2.1448	2.1475		1.0820	1.0869	1.4288	2.9541	2.7640	3.8535	2.3752	3.3105
H6	2.1344	3.0322	2.4627	2.4644	1.0820		1.7724	2.0786	2.7394	2.2730	3.6784	2.7008	3.8106
H7	2.1479	2.4781	2.4768	3.0450	1.0869	1.7724		2.0570	3.3164	3.0270	4.0522	2.6515	3.3374
O8	2.3902	2.6296	3.3321	2.6481	1.4288	2.0786	2.0570		2.3279	2.6548	3.1493	1.3364	2.1959
N9	4.3260	4.8447	5.0215	4.4658	2.9541	2.7394	3.3164	2.3279		1.0031	1.0026	1.3818	2.2557
H10	4.1925	4.8562	4.6944	4.4218	2.7640	2.2730	3.0270	2.6548	1.0031		1.6276	2.0140	2.9721
H11	5.2649	5.7100	5.9575	5.4453	3.8535	3.6784	4.0522	3.1493	1.0026	1.6276		1.9417	2.3248
C12	3.6484	3.8962	4.4879	3.9263	2.3752	2.7008	2.6515	1.3364	1.3818	2.0140	1.9417		1.1976
O13	4.4767	4.4750	5.3464	4.8326	3.3105	3.8106	3.3374	2.1959	2.2557	2.9721	2.3248	1.1976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.093	C1	C5	H7	109.873
C1	C5	O8	108.287	H2	C1	H3	109.139
H2	C1	H4	108.977	H2	C1	C5	109.956
H3	C1	H4	108.991	H3	C1	C5	109.746
H4	C1	C5	110.008	C5	O8	C12	118.362
H6	C5	H7	109.613	H6	C5	O8	111.006
H7	C5	O8	108.950	O8	C12	N9	117.818
O8	C12	O13	120.023	N9	C12	O13	121.808
H10	N9	H11	108.488	H10	N9	C12	114.296
H11	N9	C12	107.987

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: HF/TZVP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.242
2	H	0.096
3	H	0.080
4	H	0.099
5	C	0.015
6	H	0.092
7	H	0.065
8	O	-0.257
9	N	-0.439
10	H	0.235
11	H	0.256
12	C	0.459
13	O	-0.460

	x	y	z	Total
	2.731	4.827	-0.551	5.573
CHELPG
AIM
ESP

	x	y	z
x	7.951	0.392	-0.058
y	0.392	6.821	-0.047
z	-0.058	-0.047	5.279

<r²>	189.641
(<r²>)^1/2	13.771

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)